N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21N5O4S2 — CID 5309507

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1
InChIInChI=1S/C21H21N5O4S2/c1-25-18(11-26-15-6-4-5-7-17(15)32-21(26)28)23-24-20(25)31-12-19(27)22-14-10-13(29-2)8-9-16(14)30-3/h4-10H,11-12H2,1-3H3,(H,22,27)
InChIKeyVUTSLDUBDDMAHJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.99
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309507) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309507
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1
InChIInChI=1S/C21H21N5O4S2/c1-25-18(11-26-15-6-4-5-7-17(15)32-21(26)28)23-24-20(25)31-12-19(27)22-14-10-13(29-2)8-9-16(14)30-3/h4-10H,11-12H2,1-3H3,(H,22,27)
InChIKeyVUTSLDUBDDMAHJ-UHFFFAOYSA-N
XLogP2.99
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-methoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307258
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649453
2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 649658
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,5-dimethoxyphenyl)acetamide
CID 1313765
methyl 2-((4-(2,5-dimethoxyphenyl)-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159400
Ethyl 2-[[4-(2,5-dimethoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159401
N-(2,5-dimethoxyphenyl)-2-(5-{[(2,6-dimethylphenyl)amino]methyl}-4-methyl(1,2, 4-triazol-3-ylthio))acetamide
CID 3166828
N-(4-ethoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307750
3-[[4-(4-Methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5308738
N-(2-methoxyphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742692
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 1457516

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309507) is N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VUTSLDUBDDMAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-25-18(11-26-15-6-4-5-7-17(15)32-21(26)28)23-24-20(25)31-12-19(27)22-14-10-13(29-2)8-9-16(14)30-3/h4-10H,11-12H2,1-3H3,(H,22,27).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).